CID 160503

Xylopine

Structural Information

Molecular Formula
C18H17NO3
SMILES
COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5
InChI
InChI=1S/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/t14-/m1/s1
InChIKey
RFWCCZDSXIZJMF-CQSZACIVSA-N
Compound name
(12R)-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

26
Patents

295.12085 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12813 166.8
[M+Na]+ 318.11007 181.2
[M+NH4]+ 313.15467 177.1
[M+K]+ 334.08401 175.5
[M-H]- 294.11357 172.6
[M+Na-2H]- 316.09552 168.3
[M]+ 295.12030 170.7
[M]- 295.12140 170.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe